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Molecule
1-Pentanone, 2-Amino-4-Methyl-1-[(2R)-2-Methyl-2-Oxiranyl]-, (2S)-, 2,2,2-Trifluoroacetate (1:1)
CAS: 247068-85-5 · C11H18F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 247068-85-5
- Molecular Formula
- C11H18F3NO4
- Molecular Mass
- 285.26 g/mol
Identifiers
CAS Registry Number
247068-85-5
SMILES
CC(C)C[C@H](N)C(=O)[C@@]1(C)CO1.O=C(O)C(F)(F)F
InChI Key
OWGGQBZQMQMPBI-DKXTVVGFSA-N
InChI
InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1
Names and Synonyms
- 1-Pentanone, 2-Amino-4-Methyl-1-[(2R)-2-Methyl-2-Oxiranyl]-, (2S)-, 2,2,2-Trifluoroacetate (1:1) Synonym
- 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-, (2S)-, 2,2,2-trifluoroacetate (1:1) Synonym
- 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyloxiranyl]-, (2S)-, trifluoroacetate Synonym
- (2R)-2-[(2S)-2-Amino-4-methylpentanoyl]-2-methyloxirane trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.26 g/mol | CAS Common Chemistry |
| 285.26199999999994 g/mol | RDKit | |
| 285.262 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.O=C(C(N)CC(C)C)C1(OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWGGQBZQMQMPBI-DKXTVVGFSA-N | CAS Common Chemistry |
| Name | 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-, (2S)-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.92 Ų | RDKit |
| 89.62 Ų | chempirical lib | |
| LogP | 1.3510999999999997 | RDKit |
| 1.3511 | RDKit | |
| Molar Refractivity | 60.48520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 285.118792716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 285.26 g/mol. Edit any field — others recompute live.
